Related papers: Quantum simulation of molecules in solution
We have developed a software library that simulates noisy quantum logic circuits. We represent quantum states by their density matrices in the Pauli basis, and incorporate possible errors in initialisation, logic gates, memory and…
The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owing to the exponential growth of classical resource…
Quantum computing (QC) provides a promising avenue toward enabling quantum chemistry calculations, which are classically impossible due to a computational complexity that increases exponentially with system size. As fully fault-tolerant…
The effects of noise are one of the most important factors to consider when it comes to quantum computing in the noisy intermediate-scale quantum computing (NISQ) era that we are currently in. Therefore, it is important not only to gain…
Quantum computation offers a promising new kind of information processing, where the non-classical features of quantum mechanics can be harnessed and exploited. A number of models of quantum computation exist, including the now well-studied…
While the recent demonstration of accurate computations of classically intractable simulations on noisy quantum processors brings quantum advantage closer, there is still the challenge of demonstrating it for practical problems. Here we…
This review gives a survey of numerical algorithms and software to simulate quantum computers.It covers the basic concepts of quantum computation and quantum algorithms and includes a few examples that illustrate the use of simulation…
Noise and imperfections are among the prevalent challenges in quantum software engineering for current NISQ systems. They will remain important in the post-NISQ area, as logical, error-corrected qubits will be based on software mechanisms.…
Simulating open quantum systems on quantum computers presents a fundamental challenge: open quantum dynamics are intrinsically nonunitary, whereas quantum computers operate through unitary evolution. Conventional approaches overcome this…
Digital quantum computers are potentially an ideal platform for simulating open quantum many-body systems beyond the digital classical computers. Many studies have focused on obtaining the ground state by simulating time dynamics or…
Quantum computing enables parallelism through superposition and entanglement and offers advantages over classical computing architectures. However, due to the limitations of current quantum hardware in the noisy intermediate-scale quantum…
The problem of a solute described by Quantum Chemistry within a solvent represented as a polarizable continuum model (PCM) is here reformulated in terms of the open quantum systems (OQS) theory. Using its stochastic Schr\"{o}dinger Equation…
Quantum computing uses the physical principles of very small systems to develop computing platforms which can solve problems that are intractable on conventional supercomputers. There are challenges not only in building the required…
Recent investigations have demonstrated that multi-phonon scattering processes substantially influence the thermal conductivity of materials, posing significant computational challenges for classical simulations as the complexity of phonon…
The simulation of electronic properties is a pivotal issue in modern electronic structure theory, driving significant efforts over the past decades to develop protocols for computing energy derivatives. In this work, we address this problem…
Simulating chemical systems on quantum computers has been limited to a few electrons in a minimal basis. We demonstrate experimentally that the virtual quantum subspace expansion [Phys. Rev. X 10, 011004 (2020)] can achieve full basis…
Molecular simulations are widely regarded as leading candidates to demonstrate quantum advantage--defined as the point at which quantum methods surpass classical approaches in either accuracy or scale. Yet the qubit counts and error rates…
Optimally-shaped electromagnetic fields have the capacity to coherently control the dynamics of quantum systems and thus offer a promising means for controlling molecular transformations relevant to chemical, biological, and materials…
The procedure for simulating the nuclear magnetic resonance spectrum linked to the spin system of a molecule for a certain nucleus entails diagonalizing the associated Hamiltonian matrix. As the dimensions of said matrix grow exponentially…
Engineering design processes involve iterative design evaluations requiring numerous computationally intensive numerical simulations. Quantum algorithms promise substantial speedups for specific tasks relevant to engineering simulations.…